不同接触结构对异质结电子输运特性的影响  

The Effects of Contact Microstructures on Electronic Transport Properties of Heterojunctions

作　　者：张向华[1,2] 孙静[1,2] 田莉[1] 周细凤[1] 林愿[1] 

机构地区：[1]湖南工程学院电气信息学院,湘潭411104 [2]湖南工程学院风力发电机组及控制湖南省重点实验室,湘潭411104

出　　处：《湖南工程学院学报（自然科学版）》2017年第2期5-8,共4页Journal of Hunan Institute of Engineering(Natural Science Edition)

基　　金：湖南省教育厅一般项目(15C0329);湖南工程学院校级青年重点项目(XJ1502)

摘　　要：根据近来实验上成功制备的石墨烯纳米带(GNR)/碳纳米管(CNT)异质结,构建了一种端连GNR/CNT/GNR异质结结构.采用密度泛函理论结合作平衡格林函数的第一性原理方法,研究了接触区微结构对GNR/CNT/GNR异质结电子输运特性的影响.研究结果表明,选择合适的接触微结构,在锯齿型石墨烯纳米带中插入一段扶手椅型碳纳米管能有效打开石墨烯纳米带的带宽,将其金属性转变为半导体性,这一研究有助于设计和制作性能优良的半导体分子器件.GNR/CNT/GNR heterojunctions constructed by directly binding two semi-infinite zigzag gra- phene nanoribbons to a segment of armchair carbon nanotube are proposed, which are designed based on the recent successful fabrication of graghene-nanoribbon/carbon-nanotube （GNR/CNT） junctions. Effects of contact microstructures on the electronic transport properties of GNR/CNT/GNR heterojunctions are investigated by first principles calculation method, which is based on density functional theory and non- equilibrium Green＇s function. And it is shown that inserting a segment of armchair carbon nanotube into a zigzag graphene nanoribbon with appropriate contact microstructures can open the bandgap of zigzag gra- phene nanoribbon, making the zigzag graphene nanoribbon change from metallic properties to semicon- ducting properties. The findings will be useful for designing and manufacturing high-performance semicon- ducting molecular devices.

关 键 词：石墨烯 碳纳米管 第一性原理 非平衡格林函数 电子输运 

分 类 号：O613.71[理学—无机化学]